[2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C27H22N4O6 — CID 6282018

IUPAC[2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc3ccccc3c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H22N4O6/c1-36-25-14-18(6-13-24(25)37-27(33)20-8-11-23(12-9-20)31(34)35)16-29-30-26(32)17-28-22-10-7-19-4-2-3-5-21(19)15-22/h2-16,28H,17H2,1H3,(H,30,32)/b29-16-
InChIKeyNIZQXVYNQFSTBZ-MWLSYYOVSA-N
MW498.50 g/mol
LogP4.54
Rot. Bonds9

About [2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 6282018) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID6282018
Molecular FormulaC27H22N4O6
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC Name[2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc3ccccc3c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H22N4O6/c1-36-25-14-18(6-13-24(25)37-27(33)20-8-11-23(12-9-20)31(34)35)16-29-30-26(32)17-28-22-10-7-19-4-2-3-5-21(19)15-22/h2-16,28H,17H2,1H3,(H,30,32)/b29-16-
InChIKeyNIZQXVYNQFSTBZ-MWLSYYOVSA-N
XLogP4.54
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6142763
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 1246236
[4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4039149
[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 25247246
[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 3318292
[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 46502590
[2-methoxy-4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6267909
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3732474
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3309363

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 6282018) is [2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is COc1cc(/C=N\NC(=O)CNc2ccc3ccccc3c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is NIZQXVYNQFSTBZ-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-36-25-14-18(6-13-24(25)37-27(33)20-8-11-23(12-9-20)31(34)35)16-29-30-26(32)17-28-22-10-7-19-4-2-3-5-21(19)15-22/h2-16,28H,17H2,1H3,(H,30,32)/b29-16-.
What are the key properties of [2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 498.50 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6282018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).